(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium

C48H61N2O4+ — CID 129085988

IUPAC(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCC(CC)CN(c1ccc(C2=C(O)/C(=C3\C=C/C(=[N+](/CC(CC)CCCC)c4ccc(C)cc4C)C=C3O)C2=O)c(O)c1)c1ccc(C)cc1C
InChIInChI=1S/C48H60N2O4/c1-9-13-15-35(11-3)29-49(41-23-17-31(5)25-33(41)7)37-19-21-39(43(51)27-37)45-47(53)46(48(45)54)40-22-20-38(28-44(40)52)50(30-36(12-4)16-14-10-2)42-24-18-32(6)26-34(42)8/h17-28,35-36H,9-16,29-30H2,1-8H3,(H2,51,52,53,54)/p+1
InChIKeyGNBRLENRYYECBT-UHFFFAOYSA-O
MW730.03 g/mol
LogP12.14
Rot. Bonds16

About (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium

(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 129085988) has the molecular formula C48H61N2O4+ and a molecular weight of 730.03 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID129085988
Molecular FormulaC48H61N2O4+
Molecular Weight730.03 g/mol
Exact Mass729.46
IUPAC Name(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCC(CC)CN(c1ccc(C2=C(O)/C(=C3\C=C/C(=[N+](/CC(CC)CCCC)c4ccc(C)cc4C)C=C3O)C2=O)c(O)c1)c1ccc(C)cc1C
InChIInChI=1S/C48H60N2O4/c1-9-13-15-35(11-3)29-49(41-23-17-31(5)25-33(41)7)37-19-21-39(43(51)27-37)45-47(53)46(48(45)54)40-22-20-38(28-44(40)52)50(30-36(12-4)16-14-10-2)42-24-18-32(6)26-34(42)8/h17-28,35-36H,9-16,29-30H2,1-8H3,(H2,51,52,53,54)/p+1
InChIKeyGNBRLENRYYECBT-UHFFFAOYSA-O
XLogP12.14
TPSA84.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.03
LogP ≤ 512.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium (CID 129085988) is (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium is CCCCC(CC)CN(c1ccc(C2=C(O)/C(=C3\C=C/C(=[N+](/CC(CC)CCCC)c4ccc(C)cc4C)C=C3O)C2=O)c(O)c1)c1ccc(C)cc1C.
What is the InChIKey of (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is GNBRLENRYYECBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H60N2O4/c1-9-13-15-35(11-3)29-49(41-23-17-31(5)25-33(41)7)37-19-21-39(43(51)27-37)45-47(53)46(48(45)54)40-22-20-38(28-44(40)52)50(30-36(12-4)16-14-10-2)42-24-18-32(6)26-34(42)8/h17-28,35-36H,9-16,29-30H2,1-8H3,(H2,51,52,53,54)/p+1.
What are the key properties of (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium?
(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 730.03 g/mol, XLogP of 12.14, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 129085988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).